6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide

C16H26N4S — CID 107547944

IUPAC6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NC2CC(C)(C)CC(C)(C)C2)n1
InChIInChI=1S/C16H26N4S/c1-10-6-12(13(17)21)20-14(18-10)19-11-7-15(2,3)9-16(4,5)8-11/h6,11H,7-9H2,1-5H3,(H2,17,21)(H,18,19,20)
InChIKeyHOHFLLTYGQBUSE-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.44
Rot. Bonds3

About 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide

6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107547944) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide
PubChem CID107547944
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NC2CC(C)(C)CC(C)(C)C2)n1
InChIInChI=1S/C16H26N4S/c1-10-6-12(13(17)21)20-14(18-10)19-11-7-15(2,3)9-16(4,5)8-11/h6,11H,7-9H2,1-5H3,(H2,17,21)(H,18,19,20)
InChIKeyHOHFLLTYGQBUSE-UHFFFAOYSA-N
XLogP3.44
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546159
6-methyl-2-[(1-methylcyclopropyl)amino]pyrimidine-4-carbothioamide
CID 107548077
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107546898
2-(1-cyclopentylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547540
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
2-(cyclopentylmethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546594
6-methyl-2-[(2-methylcyclopropyl)methylamino]pyrimidine-4-carbothioamide
CID 107548041
2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547653
2-[2-[cyclopropyl(methyl)amino]ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547375
2-N-(3,3,5,5-tetramethylcyclohexyl)pyrimidine-2,5-diamine
CID 103965308
6-methyl-2-[(5-methylfuran-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547305

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide (CID 107547944) is 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NC2CC(C)(C)CC(C)(C)C2)n1.
What is the InChIKey of 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is HOHFLLTYGQBUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-10-6-12(13(17)21)20-14(18-10)19-11-7-15(2,3)9-16(4,5)8-11/h6,11H,7-9H2,1-5H3,(H2,17,21)(H,18,19,20).
What are the key properties of 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide?
6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 306.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).